!--------------------------------------------------------------------------------------------------!
!   CP2K: A general program to perform molecular dynamics simulations                              !
!   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                   !
!                                                                                                  !
!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
!--------------------------------------------------------------------------------------------------!

! **************************************************************************************************
!> \brief collects all references to literature in CP2K
!>      as new algorithms / method are included from literature sources
!>      we add a citation, to give credit to the authors
!>      (often ourselves, but this need not to be the case), and as a form
!>      of documentation.
!>
!>      add references here as an easy way to cite these references from the code
!>      (e.g., whenever the relevant part of the code is executed)
!>      and to add citations to the input
!>      at the end of the run a bibliography is printed that can be used, e.g., in papers
!> \author Joost VandeVondele
! **************************************************************************************************
MODULE bibliography

   USE reference_manager,               ONLY: add_reference,&
                                              cite_reference
   USE string_utilities,                ONLY: s2a
#include "../base/base_uses.f90"

   IMPLICIT NONE

   PRIVATE

   PUBLIC :: cite_reference ! for convenience
   PUBLIC :: add_all_references ! f77_interface only

   ! all reference keys
   INTEGER, PUBLIC, SAVE :: Richters2018, VandeVondele2005a, VandeVondele2003, &
                            Laino2005, Laino2006, Goedecker1996, Hartwigsen1998, Krack2005, &
                            Lippert1997, Lippert1999, Krack2000, Krack2002, Iannuzzi2005, &
                            Iannuzzi2006, Iannuzzi2007, Toukmaji1996, Martyna1999, &
                            VandeVondele2005b, Perdew1981, Avezac2005, Porezag1995, &
                            Seifert1996, Elstner1998, Zhechkov2005, Henkelman1999, Henkelman2014, &
                            Frigo2005, Nose1984a, Nose1984b, Brelaz1979, Bussi2007, &
                            Genovese2006, Genovese2007, Evans1983, Minary2003, Byrd1995, &
                            VandeVondele2007, Ortiz1994, Becke1988, Perdew1996, Zhang1998, &
                            Perdew2008, Lee1988, Heyd2006, Vydrov2006, Heyd2003, Heyd2004, &
                            Vosko1980, Aguado2003, Essmann1995, Ewald1921, Darden1993, &
                            Siepmann1995, Tersoff1988, Tosi1964a, Tosi1964b, Yamada2000, &
                            Dudarev1997, Dudarev1998, Dewar1977, Dewar1985, Rocha2006, &
                            Stewart1989, Thiel1992, Repasky2002, Stewart2007, Weber2008, &
                            Hunt2003, Guidon2008, Elber1987, Jonsson1998, Jonsson2000_1, &
                            Jonsson2000_2, Wales2004, Stewart1982, E2002, Laino2008, &
                            Blochl1995, Tao2003, VandeVondele2006, VanVoorhis2015, Hu2007, Grimme2006, &
                            Branduardi2007, Schenter2008, BeckeRoussel1989, Proynov2007, &
                            VandenCic2006, Becke1997, Foiles1986, Ricci2003, Kolafa2004, &
                            Kuhne2007, Kunert2003, Ceriotti2009, ceriotti2009b, Guidon2009, &
                            BarducBus2008, Grimme2010, Guidon2010, Marques2012, Jones2011, &
                            Bernstein2009, Bernstein2012, Dick1958, Mitchell1993, &
                            Devynck2012, VandeVondele2012, Niklasson2003, Shao2003, &
                            VandeVondele2002, Dion2004, Romanperez2009, DelBen2012, &
                            Sabatini2013, DelBen2013, Kikuchi2009, Putrino2000, &
                            Putrino2002, Sebastiani2001, Weber2009, Tran2013, Golze2013, &
                            Golze2015, Golze2017a, Golze2017b, Tuckerman1992, Zhao1994, &
                            Tozer1996, Goedecker2004, Rengaraj2020, &
                            Khaliullin2013, Kruse2012, Hutter2014, Bengtsson1999, Kantorovich2008, &
                            Kantorovich2008a, Wellendorff2012, Niklasson2014, Borstnik2014, &
                            Rayson2009, Grimme2011, Fattebert2002, Andreussi2012, &
                            Khaliullin2007, Khaliullin2008, Merlot2014, Lin2009, Lin2013, &
                            QUIP_ref, Batzner2022, DelBen2015, Souza2002, Umari2002, Stengel2009, &
                            Luber2014, Berghold2011, DelBen2015b, Campana2009, &
                            Schiffmann2015, Bruck2014, Rappe1992, Ceriotti2012, &
                            Ceriotti2010, Walewski2014, Monkhorst1976, MacDonald1978, &
                            Gilbert2008, Schonherr2014, Ceriotti2014, BaniHashemian2016, &
                            Kapil2016, Heinzmann1976, Ehrhardt1985, Rybkin2016, West2006, &
                            Bates2013, Andermatt2016, Zhu2016, Schuett2016, Lu2004, &
                            Becke1988b, Migliore2009, Mavros2015, Holmberg2017, Marek2014, &
                            Stoychev2016, Futera2017, Bailey2006, Papior2017, Lehtola2018, &
                            Brieuc2016, Barca2018, Scheiber2018, Huang2011, Heaton_Burgess2007, &
                            Schuett2018, Holmberg2018, Togo2018, Staub2019, Grimme2013, Grimme2016, &
                            Grimme2017, Asgeirsson2017, Bannwarth2019, Kondov2007, Clabaut2020, &
                            Clabaut2021, Ren2011, Ren2013, Cohen2000, Rogers2002, Filippetti2000, &
                            Limpanuparb2011, Martin2003, Yin2017, Goerigk2017, &
                            Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Wilhelm2021, Lass2018, &
                            cp2kqs2020, Behler2007, Behler2011, Schran2020a, Schran2020b, &
                            Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, &
                            Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, &
                            Mattiat2022, Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, &
                            Bussy2023, Bussy2024, Wang2018, Zeng2023, Graml2024, Solca2024, &
                            Caldeweyher2017, Caldeweyher2019, Caldeweyher2020, Freeman1977, Gruneis2009, &
                            Stein2022, Stein2024, Pracht2019, &
                            Blase2018, Blase2020, Bruneval2015, Golze2019, Gui2018, Jacquemin2017, Liu2020, &
                            Sander2015, Schreiber2008, vanSetten2015, Setyawan2010, Ahart2024, Knysh2024, &
                            Schambeck2024, Mewes2018, Sertcan2024, Drautz2019, Lysogorskiy2021, Bochkarev2024, &
                            VazdaCruz2021, Chen2025, Hernandez2025, Marek2025, Hehn2022, Hehn2024, Pasquier2025

CONTAINS

! **************************************************************************************************
!> \brief adds references that can later be cited / printed using the key
!> \par History
!>      08.2007 created [Joost VandeVondele]
!> \note
!>     - please add DOI whenever available, this will result in a clickable
!>       link in the input reference manual.
!>     - please provide for journal articles:
!>       - all author names, abbreviate the first names
!>       - the title of the article
!>       - the abbreviated journal name (please use the ISO4 standard)
!>       - volume
!>       - pages (in case there is starting and end page: please provide start page-end page;
!>                in case there is article number, e.g. J. Chem. Phys, Phys. Rev., then provide
!>                the article number)
! **************************************************************************************************
   SUBROUTINE add_all_references()
      CALL add_reference(key=Ceriotti2012, &
                         authors=s2a("M. Ceriotti", "D. Manolopoulos"), &
                         title="Efficient First-Principles Calculation "// &
                         "of the Quantum Kinetic Energy and Momentum Distribution of Nuclei", &
                         source="Phys. Rev. Lett.", volume="109", pages="100604", &
                         year=2012, doi="10.1103/PhysRevLett.109.100604")

      CALL add_reference(key=Ceriotti2010, &
                         authors=s2a("M. Ceriotti", "M. Parrinello", "T. Markland", "D. Manolopoulos"), &
                         title="Efficient stochastic thermostatting of path integral molecular dynamics", &
                         source="J. Chem. Phys.", volume="133", pages="124104", &
                         year=2010, doi="10.1063/1.3489925")

      CALL add_reference(key=Wellendorff2012, &
                         authors=s2a("J. Wellendorff", "K. Lundgaard", "A. Mogelhoj", "V. Petzold", &
                                     "D. Landis", "J. Norskov", "T. Bligaard", "K. Jacobsen"), &
                         title="Density functionals for surface science: "// &
                         "Exchange-correlation model development with Bayesian error estimation", &
                         source="Phys. Rev. B", volume="85", pages="235149", &
                         year=2012, doi="10.1103/PhysRevB.85.235149")

      CALL add_reference(key=Brelaz1979, &
                         authors=s2a("D. Brelaz"), &
                         title="New methods to color the vertices of a graph", &
                         source="Commun. ACM", volume="22", pages="251-256", &
                         year=1979, doi="10.1145/359094.359101")

      CALL add_reference(key=Bengtsson1999, &
                         authors=s2a("L. Bengtsson"), &
                         title="Dipole correction for surface supercell calculations", &
                         source="Phys. Rev. B", volume="59", pages="12301-12304", &
                         year=1999, doi="10.1103/PhysRevB.59.12301")

      CALL add_reference(key=Foiles1986, &
                         authors=s2a("S. M. Foiles", "M. I. Baskes", "M. S. Daw"), &
                         title="Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys", &
                         source="Phys. Rev. B", volume="33", pages="7983-7991", &
                         year=1986, doi="10.1103/PhysRevB.33.7983")

      CALL add_reference(key=QUIP_ref, &
                         authors=s2a("QUIP"), &
                         title="libAtoms/QUIP libraries from http://www.libatoms.org, "// &
                         "please cite web site and references for appropriate potential invoked", &
                         source="web site", &
                         year=2014)

      CALL add_reference(key=Batzner2022, &
                         authors=s2a("S. Batzner", "A. Musaelian", "L. Sun", "M. Geiger", "J. P. Mailoa", &
                                     "M. Kornbluth", "N. Molinari", "T. E. Smidt", "B. Kozinsky"), &
                         title="E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials", &
                         source="Nat. Commun.", volume="13", pages="2453", &
                         year=2022, doi="10.1038/s41467-022-29939-5")

      CALL add_reference(key=VandenCic2006, &
                         authors=s2a("E. Vanden-Eijnden", "G. Ciccotti"), &
                         title="Second-order integrators for Langevin equations with holonomic constraints", &
                         source="Chem. Phys. Lett.", volume="429", pages="310-316", &
                         year=2006, doi="10.1016/j.cplett.2006.07.086")

      CALL add_reference(key=Hu2007, &
                         authors=s2a("H. Hu", "Z. Y. Lu", "M. Elstner", "J. Hermans", "W. T. Yang"), &
                         title="Simulating water with the self-consistent-charge "// &
                         "density functional tight binding method: From molecular clusters to the liquid state", &
                         source="J. Phys. Chem. A", volume="111", pages="5685-5691", &
                         year=2007, doi="10.1021/jp070308d")

      CALL add_reference(key=Zhao1994, &
                         authors=s2a("Q. S. Zhao", "R. C. Morrison", "R. G. Parr"), &
                         title="From electron densities to Kohn-Sham kinetic energies, "// &
                         "orbital energies, exchange-correlation potentials, and exchange-correlation energies", &
                         source="Phys. Rev. A", volume="50", pages="2138-2142", &
                         year=1994, doi="10.1103/PhysRevA.50.2138")

      CALL add_reference(key=Tozer1996, &
                         authors=s2a("D. J. Tozer", "V. E. Ingamells", "N. C. Handy"), &
                         title="Exchange-correlation potentials", &
                         source="J. Chem. Phys.", volume="105", pages="9200-9213", &
                         year=1996, doi="10.1063/1.472753")

      CALL add_reference(key=Blochl1995, &
                         authors=s2a("P. E. Blöchl"), &
                         title="Electrostatic decoupling of periodic images of plane‐wave‐expanded"// &
                         " densities and derived atomic point charges", &
                         source="J. Chem. Phys.", volume="103", pages="7422-7428", &
                         year=1995, doi="10.1063/1.470314")

      CALL add_reference(key=Laino2008, &
                         authors=s2a("T. Laino", "J. Hutter"), &
                         title='Notes on "Ewald summation of electrostatic multipole interactions '// &
                         'up to quadrupolar level [J. Chem. Phys. 119, 7471 (2003)]', &
                         source="J. Chem. Phys.", volume="129", pages="074102", &
                         year=2008, doi="10.1063/1.2970887")

      CALL add_reference(key=E2002, &
                         authors=s2a("W. N. E", "W. Q. Ren", "E. Vanden-Eijnden"), &
                         title="String method for the study of rare events", &
                         source="Phys. Rev. B", volume="66", pages="052301", &
                         year=2002, doi="10.1103/PhysRevB.66.052301")

      CALL add_reference(key=Wales2004, &
                         authors=s2a("S. A. Trygubenko", "D. J. Wales"), &
                         title="A doubly nudged elastic band method for finding transition states", &
                         source="J. Chem. Phys.", volume="120", pages="2082-2094", &
                         year=2004, doi="10.1063/1.1636455")

      CALL add_reference(key=Jonsson2000_2, &
                         authors=s2a("G. Henkelman", "B. P. Uberuaga", "H. Jonsson"), &
                         title="A climbing image nudged elastic band method for finding "// &
                         "saddle points and minimum energy paths", &
                         source="J. Chem. Phys.", volume="113", pages="9901-9904", &
                         year=2000, doi="10.1063/1.1329672")

      CALL add_reference(key=Jonsson2000_1, &
                         authors=s2a("G. Henkelman", "H. Jonsson"), &
                         title="Improved tangent estimate in the nudged elastic band method for "// &
                         "finding minimum energy paths and saddle points", &
                         source="J. Chem. Phys.", volume="113", pages="9978-9985", &
                         year=2000, doi="10.1063/1.1323224")

      CALL add_reference(key=Jonsson1998, &
                         authors=s2a("H. Jonsson", "G. Mills", "K. W. Jacobsen"), &
                         title="Nudged elastic band method for finding minimum energy paths of transitions", &
                         source="Classical and Quantum Dynamics in Condensed Phase Simulations", pages="385-404", &
                         year=1998)

      CALL add_reference(key=Elber1987, &
                         authors=s2a("R. Elber", "M. Karplus"), &
                         title="A method for determining reaction paths in large molecules: Application to myoglobin", &
                         source="Chem. Phys. Lett.", volume="139", pages="375-380", &
                         year=1987, doi="10.1016/0009-2614(87)80576-6")

      CALL add_reference(key=Weber2008, &
                         authors=s2a("V. Weber", "J. VandeVondele", "J. Hutter", "A. M. N. Niklasson"), &
                         title="Direct energy functional minimization under orthogonality constraints", &
                         source="J. Chem. Phys.", volume="128", pages="084113", &
                         year=2008, doi="10.1063/1.2841077")

      CALL add_reference(key=Stewart2007, &
                         authors=s2a("J. J. P. Stewart"), &
                         title="Optimization of parameters for semiempirical methods V: "// &
                         "Modification of NDDO approximations and application to 70 elements", &
                         source="J. Mol. Model.", volume="13", pages="1173-1213", &
                         year=2007, doi="10.1007/s00894-007-0233-4")

      CALL add_reference(key=Repasky2002, &
                         authors=s2a("M. P. Repasky", "J. Chandrasekhar", "W. L. Jorgensen"), &
                         title="PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods", &
                         source="J. Comput. Chem.", volume="23", pages="1601-1622", &
                         year=2002, doi="10.1002/jcc.10162")

      CALL add_reference(key=Thiel1992, &
                         authors=s2a("W. Thiel", "A. A. Voityuk"), &
                         title="Extension of the MNDO formalism tod orbitals: Integral approximations "// &
                         "and preliminary numerical results", &
                         source="Theor. Chim. Acta", volume="81", pages="391-404", &
                         year=1992, doi="10.1007/BF01134863")

      CALL add_reference(key=Stewart1989, &
                         authors=s2a("J. J. P. Stewart"), &
                         title="Optimization of parameters for semiempirical methods I. Method", &
                         source="J. Comput. Chem.", volume="10", pages="209-220", &
                         year=1989, doi="10.1002/jcc.540100208")

      CALL add_reference(key=Rocha2006, &
                         authors=s2a("G. B. Rocha", "R. O. Freire", "A. M. Simas", "J. J. P. Stewart"), &
                         title="RMI: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I", &
                         source="J. Comput. Chem.", volume="27", pages="1101-1111", &
                         year=2006, doi="10.1002/jcc.20425")

      CALL add_reference(key=Dewar1985, &
                         authors=s2a("M. J. S. Dewar", "E. G. Zoebisch", "E. F. Healy", "J. J. P. Stewart"), &
                         title="Development and use of quantum mechanical molecular models. 76. AM1: a new "// &
                         "general purpose quantum mechanical molecular model", &
                         source="J. Am. Chem. Soc.", volume="107", pages="3902-3909", &
                         year=1985, doi="10.1021/ja00299a024")

      CALL add_reference(key=Dewar1977, &
                         authors=s2a("M. J. S. Dewar", "W. Thiel"), &
                         title="Ground states of molecules. 38. The MNDO method. Approximations and parameters", &
                         source="J. Am. Chem. Soc.", volume="99", pages="4899-4907", &
                         year=1977, doi="10.1021/ja00457a004")

      CALL add_reference(key=Henkelman1999, &
                         authors=s2a("G. Henkelman", "H. Jonsson"), &
                         title="A dimer method for finding saddle points on high dimensional "// &
                         "potential surfaces using only first derivatives", &
                         source="J. Chem. Phys.", volume="111", pages="7010-7022", &
                         year=1999, doi="10.1063/1.480097")

      CALL add_reference(key=Henkelman2014, &
                         authors=s2a("P. Xiao", "Q. Wu", "G. Henkelman"), &
                         title="Basin constrained k-dimer method for saddle point finding", &
                         source="J. Chem. Phys.", volume="141", pages="164111", &
                         year=2014, doi="10.1063/1.4898664")

      CALL add_reference(key=Aguado2003, &
                         authors=s2a("A. Aguado", "P. A. Madden"), &
                         title="Ewald summation of electrostatic multipole interactions up to the quadrupolar level", &
                         source="J. Chem. Phys.", volume="119", pages="7471-7483", &
                         year=2003, doi="10.1063/1.1605941")

      CALL add_reference(key=Yamada2000, &
                         authors=s2a("K. Yamada", "K. Kurosaki", "M. Uno", "S. Yamanaka"), &
                         title="Evaluation of thermal properties of uranium dioxide by molecular dynamics", &
                         source="J. Alloys Compd.", volume="307", pages="10-16", &
                         year=2000, doi="10.1016/S0925-8388(00)00806-9")

      CALL add_reference(key=Tosi1964a, &
                         authors=s2a("F. G. Fumi", "M. P. Tosi"), &
                         title="Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—I: "// &
                         "The Huggins-Mayer and Pauling forms", &
                         source="J. Phys. Chem. Solids", volume="25", pages="31-43", &
                         year=1964, doi="10.1016/0022-3697(64)90159-3")

      CALL add_reference(key=Tosi1964b, &
                         authors=s2a("M. P. Tosi", "F. G. Fumi"), &
                         title="Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—II: "// &
                         "The generalized Huggins-Mayer form", &
                         source="J. Phys. Chem. Solids", volume="25", pages="45-52", &
                         year=1964, doi="10.1016/0022-3697(64)90160-X")

      CALL add_reference(key=Tersoff1988, &
                         authors=s2a("J. Tersoff"), &
                         title="Empirical interatomic potential for silicon with improved elastic properties", &
                         source="Phys. Rev. B", volume="38", pages="9902-9905", &
                         year=1988, doi="10.1103/PhysRevB.38.9902")

      CALL add_reference(key=Siepmann1995, &
                         authors=s2a("J. I. Siepmann", "M. Sprik"), &
                         title="Influence of surface topology and electrostatic potential on water/electrode systems ", &
                         source="J. Chem. Phys.", volume="102", pages="511-524", &
                         year=1995, doi="10.1063/1.469429")

      CALL add_reference(key=Bussi2007, &
                         authors=s2a("G. Bussi", "D. Donadio", "M. Parrinello"), &
                         title="Canonical sampling through velocity rescaling", &
                         source="J. Chem. Phys.", volume="126", pages="014101", &
                         year=2007, doi="10.1063/1.2408420")

      CALL add_reference(key=Nose1984a, &
                         authors=s2a("S. Nose"), &
                         title="A unified formulation of the constant temperature molecular dynamics methods ", &
                         source="J. Chem. Phys.", volume="81", pages="511-519", &
                         year=1984, doi="10.1063/1.447334")

      CALL add_reference(key=Nose1984b, &
                         authors=s2a("S. Nose"), &
                         title="A molecular dynamics method for simulations in the canonical ensemble", &
                         source="Mol. Phys.", volume="52", pages="255-268", &
                         year=1984, doi="10.1080/00268978400101201")

      CALL add_reference(key=VandeVondele2005a, &
                         authors=s2a("J. VandeVondele", "M. Krack", "F. Mohamed", "M. Parrinello", &
                                     "T. Chassaing", "J. Hutter"), &
                         title="QUICKSTEP: Fast and accurate density functional calculations "// &
                         "using a mixed Gaussian and plane waves approach", &
                         source="Comput. Phys. Commun.", volume="167", pages="103-128", &
                         year=2005, doi="10.1016/j.cpc.2004.12.014")

      CALL add_reference(key=VandeVondele2003, &
                         authors=s2a("J. VandeVondele", "J. Hutter"), &
                         title="An efficient orbital transformation method for electronic structure calculations", &
                         source="J. Chem. Phys.", volume="118", pages="4365-4369", &
                         year=2003, doi="10.1063/1.1543154")

      CALL add_reference(key=Laino2005, &
                         authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
                         title="An efficient real space multigrid QM/MM electrostatic coupling", &
                         source="J. Chem. Theory Comput.", volume="1", pages="1176-1184", &
                         year=2005, doi="10.1021/ct050123f")

      CALL add_reference(key=Laino2006, &
                         authors=s2a("T. Laino", "F. Mohamed", "A. Laio", "M. Parrinello"), &
                         title="An efficient linear-scaling electrostatic coupling for treating "// &
                         "periodic boundary conditions in QM/MM simulations", &
                         source="J. Chem. Theory Comput.", volume="2", pages="1370-1378", &
                         year=2006, doi="10.1021/ct6001169")

      CALL add_reference(key=Goedecker1996, &
                         authors=s2a("S. Goedecker", "M. Teter", "J. Hutter"), &
                         title="Separable dual-space Gaussian pseudopotentials", &
                         source="Phys. Rev. B", volume="54", pages="1703-1710", &
                         year=1996, doi="10.1103/PhysRevB.54.1703")

      CALL add_reference(key=Hartwigsen1998, &
                         authors=s2a("C. Hartwigsen", "S. Goedecker", "J. Hutter"), &
                         title="Relativistic separable dual-space Gaussian pseudopotentials from H to Rn", &
                         source="Phys. Rev. B", volume="58", pages="3641-3662", &
                         year=1998, doi="10.1103/PhysRevB.58.3641")

      CALL add_reference(key=Krack2005, &
                         authors=s2a("M. Krack"), &
                         title="Pseudopotentials for H to Kr optimized for "// &
                         "gradient-corrected exchange-correlation functionals", &
                         source="Theor. Chem. Acc.", volume="114", pages="145-152", &
                         year=2005, doi="10.1007/s00214-005-0655-y")

      CALL add_reference(key=Lippert1997, &
                         authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), &
                         title="A hybrid Gaussian and plane wave density functional scheme", &
                         source="Mol. Phys.", volume="92", pages="477-487", &
                         year=1997, doi="10.1080/002689797170220")

      CALL add_reference(key=Lippert1999, &
                         authors=s2a("G. Lippert", "J. Hutter", "M. Parrinello"), &
                         title="The Gaussian and augmented-plane-wave density functional method for "// &
                         "ab initio molecular dynamics simulations", &
                         source="Theor. Chem. Acc.", volume="103", pages="124-140", &
                         year=1999, doi="10.1007/s002140050523")

      CALL add_reference(key=Krack2002, &
                         authors=s2a("M. Krack", "A. Gambirasio", "M. Parrinello"), &
                         title="Ab initio x-ray scattering of liquid water", &
                         source="J. Chem. Phys.", volume="117", pages="9409-9412", &
                         year=2002, doi="10.1063/1.1517040")

      CALL add_reference(key=Krack2000, &
                         authors=s2a("M. Krack", "M. Parrinello"), &
                         title="All-electron ab-initio molecular dynamics", &
                         source="Phys. Chem. Chem. Phys.", volume="2", pages="2105-2112", &
                         year=2000, doi="10.1039/b001167n")

      CALL add_reference(key=Iannuzzi2007, &
                         authors=s2a("M. Iannuzzi", "J. Hutter"), &
                         title="Inner-shell spectroscopy by the Gaussian and augmented plane wave method", &
                         source="Phys. Chem. Chem. Phys.", volume="9", pages="1599-1610", &
                         year=2007, doi="10.1039/b615522g")

      CALL add_reference(key=Iannuzzi2006, &
                         authors=s2a("M. Iannuzzi", "B. Kirchner", "J. Hutter"), &
                         title="Density functional embedding for molecular systems", &
                         source="Chem. Phys. Lett.", volume="421", pages="16-20", &
                         year=2006, doi="10.1016/j.cplett.2005.08.155")

      CALL add_reference(key=Iannuzzi2005, &
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                         title="Frenkel pair recombinations in UO2: Importance of explicit "// &
                         "description of polarizability in core-shell molecular dynamics simulations", &
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      CALL add_reference(key=VandeVondele2012, &
                         authors=s2a("J. VandeVondele", "U. Borstnik", "J. Hutter"), &
                         title="Linear Scaling Self-Consistent Field Calculations with "// &
                         "Millions of Atoms in the Condensed Phase", &
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      CALL add_reference(key=Niklasson2003, &
                         authors=s2a("A. M. N. Niklasson", "C. J. Tymczak", "M. Challacombe"), &
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      CALL add_reference(key=Shao2003, &
                         authors=s2a("Y. Shao", "C. Saravanan", "M. Head-Gordon", "C. A. White"), &
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                         "Application to large-scale self-consistent-field calculations", &
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      CALL add_reference(key=VandeVondele2002, &
                         authors=s2a("J. VandeVondele", "U. Rothlisberger"), &
                         title="Canonical adiabatic free energy sampling (CAFES): "// &
                         "A novel method for the exploration of free energy surfaces", &
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                         authors=s2a("M. Dion", "H. Rydberg", "E. Schroder", "D. C. Langreth", "B. I. Lundqvist"), &
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                         title="Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: "// &
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                         title="Electron Correlation in the Condensed Phase from a Resolution of "// &
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                         "optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals", &
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      CALL add_reference(key=VanVoorhis2015, &
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                         "molecular dynamics for weakly-interacting systems", &
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      CALL add_reference(key=Holmberg2018, &
                         authors=s2a("N. Holmberg", "K. Laasonen"), &
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      CALL add_reference(key=Clabaut2021, &
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                         authors=s2a("J. Wilhelm", "M. Del Ben", "J. Hutter"), &
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                         authors=s2a("J. Wilhelm", "P. Seewald", "M. Del Ben", "J. Hutter"), &
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      CALL add_reference(key=Wilhelm2017, &
                         authors=s2a("J. Wilhelm", "J. Hutter"), &
                         title="Periodic GW calculations in the Gaussian and plane-waves scheme", &
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      CALL add_reference(key=Wilhelm2018, &
                         authors=s2a("J. Wilhelm", "D. Golze", "L. Talirz", "J. Hutter", "C. A. Pignedoli"), &
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      CALL add_reference(key=Wilhelm2021, &
                         authors=s2a("J. Wilhelm", "P. Seewald", "D. Golze"), &
                         title="Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets", &
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                         authors=s2a("M. Lass", "S. Mohr", "H. Wiebeler", "T. D. Kuehne", "C. Plessl"), &
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                         authors=s2a("A. Bussy", "O. Schuett", "J. Hutter"), &
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      CALL add_reference(key=Brehm2021, &
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                         title="Analytic calculation and analysis of atomic polar tensors for molecules "// &
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                         authors=s2a("E. Ditler", "T. Zimmermann", "C. Kumar", "S. Luber"), &
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                         title="DLA-Future: A Task-Based Linear Algebra Library "// &
                         "Which Provides a GPU-Enabled Distributed Eigensolver", &
                         source="Asynchronous Many-Task Systems and Applications (WAMTA2024)", &
                         year=2024, doi="10.1007/978-3-031-61763-8_13")

      CALL add_reference(key=Caldeweyher2017, &
                         authors=s2a("E. Caldeweyher", "C. Bannwarth", "S. Grimme"), &
                         title="Extension of the D3 dispersion coefficient model", &
                         source="J. Chem. Phys.", volume="147", pages="034112", &
                         year=2017, doi="10.1063/1.4993215")

      CALL add_reference(key=Caldeweyher2019, &
                         authors=s2a("E. Caldeweyher", "S. Ehlert", "A. Hansen", "H. Neugebauer", &
                                     "S. Spicher", "C. Bannwarth", "S. Grimme"), &
                         title="A generally applicable atomic-charge dependent London dispersion correction", &
                         source="J. Chem. Phys.", volume="150", pages="154122", &
                         year=2019, doi="10.1063/1.5090222")

      CALL add_reference(key=Caldeweyher2020, &
                         authors=s2a("E. Caldeweyher", "J. M. Mewes", "S. Ehlert", "S. Grimme"), &
                         title="Extension and evaluation of the D4 London-dispersion model for periodic systems", &
                         source="Phys. Chem. Chem. Phys.", volume="22", pages="8499-8512", &
                         year=2020, doi="10.1039/d0cp00502a")

      CALL add_reference(key=Freeman1977, &
                         authors=s2a("D. L. Freeman"), &
                         title="Coupled-cluster expansion applied to the electron gas: Inclusion of ring and exchange effects", &
                         source="Phys. Rev. B", volume="15", pages="5512", &
                         year=1977, doi="10.1103/PhysRevB.15.5512")

      CALL add_reference(key=Gruneis2009, &
                         authors=s2a("A. Grueneis", "M. Marsman", "J. Harl", &
                                     "L. Schimka", "G. Kresse"), &
                         title="Making the random phase approximation to electronic correlation accurate", &
                         source="J. Chem. Phys.", volume="131", pages="154115", &
                         year=2009, doi="10.1063/1.3250347")

      CALL add_reference(key=Stein2022, &
                         authors=s2a("F. Stein", "J. Hutter"), &
                         title="Double-hybrid density functionals for the condensed phase: "// &
                         "Gradients, stress tensor, and auxiliary-density matrix method acceleration", &
                         source="J. Chem. Phys.", volume="156", pages="024120", &
                         year=2022, doi="10.1063/5.0082327")

      CALL add_reference(key=Stein2024, &
                         authors=s2a("F. Stein", "J. Hutter"), &
                         title="Massively parallel implementation of gradients within the random phase approximation: "// &
                         "Application to the polymorphs of benzene", &
                         source="J. Chem. Phys.", volume="160", pages="024120", &
                         year=2024, doi="10.1063/5.0180704")

      CALL add_reference(key=Blase2018, &
                         authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin"), &
                         title="The Bethe-Salpeter equation in chemistry: relations with TD-DFT, applications and challenges", &
                         source="Chem. Soc. Rev.", volume="47", pages="1022-1043", &
                         year=2018, doi="10.1039/c7cs00049a")

      CALL add_reference(key=Blase2020, &
                         authors=s2a("X. Blase", "I. Duchemin", "D. Jacquemin", "P. Loos"), &
                         title="The Bethe–Salpeter Equation Formalism: From Physics to Chemistry", &
                         source="J. Phys. Chem. Lett", volume="11", pages="7371-7382", &
                         year=2020, doi="10.1021/acs.jpclett.0c01875")

      CALL add_reference(key=Bruneval2015, &
                         authors=s2a("F. Bruneval", "S. M. Hamed", "J. B. Neaton"), &
                         title="A systematic benchmark of the ab initio Bethe-Salpeter equation approach for "// &
                         "low-lying optical excitations of small organic molecules", &
                         source="J. Chem. Phys.", volume="142", pages="244101", &
                         year=2015, doi="10.1063/1.4922489")

      CALL add_reference(key=Golze2019, &
                         authors=s2a("D. Golze", "M. Dvorak", "P. Rinke"), &
                         title="The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy", &
                         source="Front. Chem.", volume="7", pages="377", &
                         year=2019, doi="10.3389/fchem.2019.00377")

      CALL add_reference(key=Gui2018, &
                         authors=s2a("X. Gui", "C. Holzer", "W. Klopper"), &
                         title="Accuracy Assessment of GW Starting Points for Calculating "// &
                         "Molecular Excitation Energies Using the Bethe-Salpeter Formalism", &
                         source="J. Chem. Theory Comput.", volume="14", pages="2127-2136", &
                         year=2018, doi="10.1021/acs.jctc.8b00014")

      CALL add_reference(key=Jacquemin2017, &
                         authors=s2a("D. Jacquemin", "I. Duchemin", "X. Blase"), &
                         title="Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? "// &
                         "Comparisons with TD-DFT, CASPT2, and EOM-CCSD", &
                         source="J. Phys. Chem. Lett.", volume="8", pages="1524-1529", &
                         year=2017, doi="10.1021/acs.jpclett.7b00381")

      CALL add_reference(key=Liu2020, &
                         authors=s2a("C. Liu", "J. Kloppenburg", "Y. Yao", "X. Ren", "H. Appel", &
                                     "Y. Kanai", "V. Blum"), &
                         title="All-electron ab initio Bethe-Salpeter equation approach to "// &
                         "neutral excitations in molecules with numeric atom-centered orbitals", &
                         source="J. Chem. Phys.", volume="152", pages="044105", &
                         year=2020, doi="10.1063/1.5123290")

      CALL add_reference(key=Sander2015, &
                         authors=s2a("T. Sander", "E. Maggio", "G. Kresse"), &
                         title="Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization", &
                         source="Phys. Rev. B", volume="92", pages="045209", &
                         year=2015, doi="10.1103/PhysRevB.92.045209")

      CALL add_reference(key=Schreiber2008, &
                         authors=s2a("M. Schreiber", "M. R. Silva-Junior", "S. P. A. Sauer", "W. Thiel"), &
                         title="Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3", &
                         source="J. Chem. Phys.", volume="128", pages="134110", &
                         year=2008, doi="10.1063/1.2889385")

      CALL add_reference(key=vanSetten2015, &
                         authors=s2a("M. J. van Setten", "F. Caruso", "S. Sharifzadeh", "X. Ren", "M. Scheffler", &
                                     "F. Liu", "J. Lischner", "L. Lin", "J. R. Deslippe", "S. G. Louie", "C. Yang", &
                                     "F. Weigend", "J. B. Neaton", "F. Evers", "P. Rinke"), &
                         title="GW100: Benchmarking G0W0 for Molecular Systems", &
                         source="J. Chem. Theory Comput.", volume="11", pages="5665-5687", &
                         year=2015, doi="10.1021/acs.jctc.5b00453")

      CALL add_reference(key=Setyawan2010, &
                         authors=s2a("W. Setyawan", "S. Curtarolo"), &
                         title="High-throughput electronic band structure calculations: Challenges and tools", &
                         source="Comput. Mater. Sci.", volume="49", pages="299-312", &
                         year=2010, doi="10.1016/j.commatsci.2010.05.010")

      CALL add_reference(key=Ahart2024, &
                         authors=s2a("C. Ahart", "S. Chulkov", "C. Cucinotta"), &
                         title="Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface "// &
                         "for Integrating Density Functional Theory and Non-Equilibrium Green Functions", &
                         source="J. Chem. Theory Comput.", volume="20", pages="6772-6780", &
                         year=2024, doi="10.1021/acs.jctc.4c00371")

      CALL add_reference(key=Knysh2024, &
                         authors=s2a("I. Knysh", "F. Lipparini", "A. Blondel", "I. Duchemin", "X. Blase", &
                                     "P.-F. Loos", "D. Jacquemin"), &
                         title="Reference CC3 Excitation Energies for Organic Chromophores: "// &
                         "Benchmarking TD-DFT, BSE/GW, and Wave Function Methods", &
                         source="J. Chem. Theory Comput.", volume="20", pages="8152-8174", &
                         year=2024, doi="10.1021/acs.jctc.4c00906")

      CALL add_reference(key=Schambeck2024, &
                         authors=s2a("M. Schambeck", "D. Golze", "J. Wilhelm"), &
                         title="Solving multipole challenges in the GW 100 benchmark enables precise low-scaling GW calculations", &
                         source="Phys. Rev. B", volume="110", pages="125146", &
                         year=2024, doi="10.1103/PhysRevB.110.125146")

      CALL add_reference(key=Pracht2019, &
                         authors=s2a("P. Pracht", "E. Caldeweyher", "S. Ehlert", "S. Grimme"), &
                         title="A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules", &
                         source="ChemRxiv", volume="", pages="", &
                         year=2019, doi="10.26434/chemrxiv.8326202.v1")

      CALL add_reference(key=Mewes2018, &
                         authors=s2a("S. Mewes", "F. Plasser", "A. Krylov", "A. Dreuw"), &
                         title="Benchmarking Excited-State Calculations Using Exciton Properties", &
                         source="J. Chem. Theory Comput.", volume="14", pages="710-725", &
                         year=2018, doi="10.1021/acs.jctc.7b01145 ")

      CALL add_reference(key=Hehn2022, &
                         authors=s2a("A. Hehn", "B. Sertcan", "F. Belleflamme", "S.K. Chulkov", "M. B. Watkins", "J. Hutter"), &
                         title="Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods", &
                         source="J. Chem. Theory Comput.", volume="18", pages="4186-4202", &
                         year=2022, doi="10.1021/acs.jctc.2c00144")

      CALL add_reference(key=Hehn2024, &
                         authors=s2a("A. Hehn", "B. Sertcan", "F. Belleflamme", "S.K. Chulkov", "M. B. Watkins", "J. Hutter"), &
               title="Correction to 'Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods'", &
                         source="J. Chem. Theory Comput.", volume="20", pages="4949-4949", &
                         year=2024, doi="10.1021/acs.jctc.4c00604")

      CALL add_reference(key=Sertcan2024, &
                         authors=s2a("B. Sertcan-Gokmen", "J. Hutter", "A. Hehn"), &
                         title="Excited-State Forces with the Gaussian and Augmented Plane Wave Method "// &
                         "for the Tamm–Dancoff Approximation of Time-Dependent Density Functional Theory", &
                         source="J. Chem. Theory Comput.", volume="20", pages="8494-8504", &
                         year=2024, doi="10.1021/acs.jctc.4c00614")

      CALL add_reference(key=Drautz2019, &
                         authors=s2a("R. Drautz"), &
                         title="Atomic cluster expansion for accurate and transferable interatomic potentials", &
                         source="Phys. Rev. B", volume="99", pages="014104", &
                         year=2019, doi="10.1103/PhysRevB.99.014104")

      CALL add_reference(key=Lysogorskiy2021, &
                         authors=s2a("Y. Lysogorskiy", "C. van der Ooord", "A. Bochkarev", "S. Menon", &
                                     "M. Rinaldi", "T. Hammerschmidt", "M. Mrovec", "A. Thompson", "G. Csanyi", &
                                     "C. Ortner", "R. Drautz"), &
                   title="Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon", &
                         source="npj Comput. Mater.", volume="7", pages="97", &
                         year=2021, doi="10.1038/s41524-021-00559-9")

      CALL add_reference(key=Bochkarev2024, &
                         authors=s2a("A. Bochkarev", "Y. Lysogorskiy", "R. Drautz"), &
                         title="Graph Atomic Cluster Expansion for semilocal interactions beyond equivariant message passing", &
                         source="Phys. Rev. X", volume="14", pages="021036", &
                         year=2024, doi="10.1103/PhysRevX.14.021036")

      CALL add_reference(key=VazdaCruz2021, &
                         authors=s2a("V. Vaz da Cruz", "S. Eckert", "A. Fohlisch"), &
                         title="TD-DFT simulations of K-edge resonant inelastic X-ray scattering within "// &
                         "the restricted subspace approximation", &
                         source="Phys. Chem. Chem. Phys.", volume="23", pages="1835-1848", &
                         year=2021, doi="10.1039/d0cp04726k")

      CALL add_reference(key=Chen2025, &
                         authors=s2a("Z. Chen", "Y. Yang"), &
                         title="Periodic Constrained Nuclear-Electronic Orbital Density Functional Theory for "// &
                         "Nuclear Quantum Effects: Method Development and Application to Hydrogen Adsorption on Pt(111)", &
                         source="J. Chem. Theory Comput.", volume="21", pages="7865-7877", &
                         year=2025, doi="10.1021/acs.jctc.5c00837")

      CALL add_reference(key=Hernandez2025, &
                         authors=s2a("L. I. Hernandez-Segura", "S. Luber"), &
                         title="Spin-Flip TDDFT within the Sternheimer Formulation:"// &
                         " A Gaussian and Plane Wave Implementation", &
                         source="J. Phys. Chem. A", volume="129", pages="9798-9809", &
                         year=2025, doi="10.1021/acs.jpca.5c05234")

      CALL add_reference(key=Marek2025, &
                         authors=s2a("Š. Marek", "J. Wilhelm"), &
                         title="Linear and Nonlinear Optical Properties of Molecules from "// &
                         "Real-Time Propagation Based on the Bethe–Salpeter Equation", &
                         source="J. Chem. Theory Comput.", volume="21", pages="9814-9822", &
                         year=2025, doi="10.1021/acs.jctc.5c01246")

      CALL add_reference(key=Pasquier2025, &
                         authors=s2a("R. Pasquier", "M. Camarasa-Gómez", &
                                     "A. Hehn", "D. Hernangómez-Pérez", "J. Wilhelm"), &
                         title="Efficient GW band structure calculations using Gaussian basis functions and application "// &
                         "to atomically thin transition-metal dichalcogenides", &
                         source="Phys. Rev. B", volume="112", pages="205130", &
                         year=2025, doi="10.1103/v4zv-1pf9")

   END SUBROUTINE add_all_references

END MODULE bibliography
